(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid

C15H22N2O4 — CID 62871543

IUPAC(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-9(2)13(14(18)19)17-15(20)16-12-7-6-11(21-4)8-10(12)3/h6-9,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t9-,13-/m0/s1
InChIKeyJYBDECAXKAOGMN-ZANVPECISA-N
MW294.35 g/mol
LogP2.62
Rot. Bonds6

About (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid

(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 62871543) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID62871543
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-5-9(2)13(14(18)19)17-15(20)16-12-7-6-11(21-4)8-10(12)3/h6-9,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t9-,13-/m0/s1
InChIKeyJYBDECAXKAOGMN-ZANVPECISA-N
XLogP2.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methoxy-2-methylphenyl)urea
CID 111453406
1-(4-methoxy-2-methylphenyl)-3-(1-phenylpropyl)urea
CID 3395267
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009289
2-[(4-methoxy-2-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 62871729
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 119194180

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 62871543) is (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is JYBDECAXKAOGMN-ZANVPECISA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-9(2)13(14(18)19)17-15(20)16-12-7-6-11(21-4)8-10(12)3/h6-9,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 62871543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).